BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ1

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O3

InChI:

InChI=1S/C13H15NO3/c1-9(13(16)17-3)8-11-4-6-12(7-5-11)14-10(2)15/h4-8H,1-3H3,(H,14,15)/b9-8-

InChIKey:

UPZAERQJNSXZQO-HJWRWDBZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C(C)=Cc1ccc(NC(C)=O)cc1
OpenEye OEToolkits 2.0.7	C/C(=C/c1ccc(cc1)NC(=O)C)/C(=O)OC
CACTVS 3.385	COC(=O)C(/C)=C\c1ccc(NC(C)=O)cc1
OpenEye OEToolkits 2.0.7	CC(=Cc1ccc(cc1)NC(=O)C)C(=O)OC

Name:

methyl (~{Z})-3-(4-acetamidophenyl)-2-methyl-prop-2-enoate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).